Information card for entry 2214651

Structure parameters

• Chemical name: (2SR,8aSR)-1,2,3,4,6,7,8,8a-Octahydro-6-oxonaphthalene-2-acetic acid
• Formula: C12 H16 O3
• Calculated formula: C12 H16 O3
• SMILES: O=C1C=C2CC[C@@H](C[C@@H]2CC1)CC(=O)O.O=C1C=C2CC[C@H](C[C@H]2CC1)CC(=O)O
• Title of publication: (2<i>SR</i>,8a<i>SR</i>)-1,2,3,4,6,7,8,8a-Octahydro-6-oxonaphthalene-2-acetic acid: hydrogen bonding in an unsaturated bicyclic keto acid
• Authors of publication: Malak, Muhammad H.; Desai, Janish; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3606 - o3606
• a: 7.5832 ± 0.0002 Å
• b: 16.9532 ± 0.0004 Å
• c: 8.3785 ± 0.0002 Å
• α: 90°
• β: 96.323 ± 0.001°
• γ: 90°
• Cell volume: 1070.58 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes